1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

C20H23F3N6S — CID 19344485

IUPAC1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cn1
InChIInChI=1S/C20H23F3N6S/c1-4-28-11-16(10-25-28)9-24-19(30)26-18-13(2)27-29(14(18)3)12-15-6-5-7-17(8-15)20(21,22)23/h5-8,10-11H,4,9,12H2,1-3H3,(H2,24,26,30)
InChIKeyUCPGYGUTFAYFPY-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.27
Rot. Bonds6

About 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19344485) has the molecular formula C20H23F3N6S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19344485
Molecular FormulaC20H23F3N6S
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cn1
InChIInChI=1S/C20H23F3N6S/c1-4-28-11-16(10-25-28)9-24-19(30)26-18-13(2)27-29(14(18)3)12-15-6-5-7-17(8-15)20(21,22)23/h5-8,10-11H,4,9,12H2,1-3H3,(H2,24,26,30)
InChIKeyUCPGYGUTFAYFPY-UHFFFAOYSA-N
XLogP4.27
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
4-chloro-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263444
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19344289
1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342950
3-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19561838
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405577
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19344485) is 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cn1.
What is the InChIKey of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is UCPGYGUTFAYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6S/c1-4-28-11-16(10-25-28)9-24-19(30)26-18-13(2)27-29(14(18)3)12-15-6-5-7-17(8-15)20(21,22)23/h5-8,10-11H,4,9,12H2,1-3H3,(H2,24,26,30).
What are the key properties of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 436.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19344485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).